[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone

C26H25Cl2F3N2O2 — CID 158195577

About [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone

[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone (PubChem CID 158195577) has the molecular formula C26H25Cl2F3N2O2 and a molecular weight of 525.40 g/mol. Its IUPAC name is [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
• PubChem CID: 158195577
• Molecular Formula: C26H25Cl2F3N2O2
• Molecular Weight: 525.40 g/mol
• Exact Mass: 524.12
• IUPAC Name: [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
• SMILES: C=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1
• InChI: InChI=1S/C26H25Cl2F3N2O2/c1-15-11-19(26(29,30)31)13-18-7-10-33(24(15)18)14-21-22(27)4-3-20(23(21)28)25(35)32-8-5-17(6-9-32)12-16(2)34/h3-4,7,10-11,13,17,34H,2,5-6,8-9,12,14H2,1H3
• InChIKey: KUOSPIDYFPMPGH-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 45.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.40
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone?

The IUPAC name of [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone (CID 158195577) is [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone.

What is the SMILES notation for [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone?

The canonical SMILES for [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone is C=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.

What is the InChIKey of [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone?

The InChIKey is KUOSPIDYFPMPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F3N2O2/c1-15-11-19(26(29,30)31)13-18-7-10-33(24(15)18)14-21-22(27)4-3-20(23(21)28)25(35)32-8-5-17(6-9-32)12-16(2)34/h3-4,7,10-11,13,17,34H,2,5-6,8-9,12,14H2,1H3.

What are the key properties of [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone?

[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone has a molecular weight of 525.40 g/mol, XLogP of 7.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone is sourced from PubChem (CID 158195577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).